data_A1L24
# 
_chem_comp.id                                    A1L24 
_chem_comp.name                                  "(2~{S})-2-[[4-[[2,4-bis(azanyl)-6-oxidanylidene-1~{H}-pyrimidin-5-yl]carbamoylamino]-3-chloranyl-phenyl]carbonylamino]-4-(1~{H}-1,2,3,4-tetrazol-5-yl)butanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H18 Cl N11 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-23 
_chem_comp.pdbx_modified_date                    2024-12-27 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        491.849 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L24 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9ISR 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_chem_comp.pdbx_pcm                              ? 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
A1L24 C10  C1  C  0 1 Y N N N N N 32.415 17.531 21.121 -1.334 -1.511 -0.850 C10  A1L24 1  
A1L24 C13  C2  C  0 1 Y N N N N N 31.469 18.302 20.478 -0.647 -0.396 -0.383 C13  A1L24 2  
A1L24 C15  C3  C  0 1 Y N N N N N 32.551 17.886 18.386 1.367  -1.699 -0.261 C15  A1L24 3  
A1L24 C17  C4  C  0 1 Y N N N N N 33.393 16.897 20.386 -0.670 -2.723 -1.018 C17  A1L24 4  
A1L24 C21  C5  C  0 1 N N S N N N 33.561 17.275 14.721 4.902  -0.817 0.813  C21  A1L24 5  
A1L24 C22  C6  C  0 1 N N N N N N 33.671 15.894 14.071 5.075  -1.327 2.220  C22  A1L24 6  
A1L24 C26  C7  C  0 1 N N N N N N 35.903 17.682 15.463 5.483  1.029  -0.768 C26  A1L24 7  
A1L24 C02  C8  C  0 1 N N N N N N 29.329 19.289 27.743 -7.072 2.465  1.055  C02  A1L24 8  
A1L24 C04  C9  C  0 1 N N N N N N 31.381 18.711 26.937 -6.132 1.619  -0.881 C04  A1L24 9  
A1L24 C05  C10 C  0 1 N N N N N N 30.772 18.081 25.876 -5.553 0.579  -0.162 C05  A1L24 10 
A1L24 C06  C11 C  0 1 N N N N N N 29.383 18.072 25.781 -5.778 0.512  1.221  C06  A1L24 11 
A1L24 C08  C12 C  0 1 N N N N N N 31.525 17.947 23.515 -3.476 -0.564 -0.456 C08  A1L24 12 
A1L24 C14  C13 C  0 1 Y N N N N N 31.546 18.491 19.107 0.696  -0.486 -0.089 C14  A1L24 13 
A1L24 C16  C14 C  0 1 Y N N N N N 33.478 17.082 19.019 0.673  -2.820 -0.725 C16  A1L24 14 
A1L24 C18  C15 C  0 1 N N N N N N 32.645 18.070 16.880 2.806  -1.799 0.053  C18  A1L24 15 
A1L24 C23  C16 C  0 1 N N N N N N 34.828 18.075 14.456 5.548  0.565  0.688  C23  A1L24 16 
A1L24 C27  C17 C  0 1 Y N N N N N 37.302 18.094 15.007 6.119  2.389  -0.891 C27  A1L24 17 
A1L24 N01  N1  N  0 1 N N N N N N 28.708 18.689 26.740 -6.533 1.465  1.805  N01  A1L24 18 
A1L24 N03  N2  N  0 1 N N N N N N 30.646 19.307 27.853 -6.876 2.531  -0.244 N03  A1L24 19 
A1L24 N07  N3  N  0 1 N N N N N N 31.555 17.425 24.860 -4.765 -0.393 -0.811 N07  A1L24 20 
A1L24 N09  N4  N  0 1 N N N N N N 32.326 17.249 22.538 -2.694 -1.416 -1.147 N09  A1L24 21 
A1L24 N11  N5  N  0 1 N N N N N N 32.835 18.698 27.013 -5.940 1.710  -2.247 N11  A1L24 22 
A1L24 N20  N6  N  0 1 N N N N N N 33.468 17.131 16.154 3.474  -0.718 0.501  N20  A1L24 23 
A1L24 N28  N7  N  0 1 Y N N N N N 38.269 18.669 15.785 7.121  2.736  -1.720 N28  A1L24 24 
A1L24 N29  N8  N  0 1 Y N N N N N 39.357 18.874 15.008 7.370  3.985  -1.515 N29  A1L24 25 
A1L24 N30  N9  N  0 1 Y N N N N N 39.081 18.452 13.790 6.572  4.422  -0.603 N30  A1L24 26 
A1L24 N31  N10 N  0 1 Y N N N N N 37.818 17.969 13.749 5.801  3.466  -0.215 N31  A1L24 27 
A1L24 N34  N11 N  0 1 N N N N N N 28.527 19.941 28.773 -7.841 3.422  1.667  N34  A1L24 28 
A1L24 O12  O1  O  0 1 N N N N N N 30.892 18.917 23.268 -3.020 0.051  0.488  O12  A1L24 29 
A1L24 O19  O2  O  0 1 N N N N N N 32.043 18.923 16.313 3.388  -2.857 -0.092 O19  A1L24 30 
A1L24 O24  O3  O  0 1 N N N N N N 34.143 14.935 14.755 6.307  -1.498 2.726  O24  A1L24 31 
A1L24 O25  O4  O  0 1 N N N N N N 33.303 15.732 12.863 4.105  -1.582 2.894  O25  A1L24 32 
A1L24 O33  O5  O  0 1 N N N N N N 28.816 17.551 24.865 -5.286 -0.387 1.887  O33  A1L24 33 
A1L24 CL32 CL1 CL 0 0 N N N N N N 34.577 15.855 21.227 -1.534 -4.114 -1.594 CL32 A1L24 34 
A1L24 H1   H1  H  0 1 N N N N N N 30.669 18.758 21.042 -1.166 0.541  -0.250 H1   A1L24 35 
A1L24 H2   H2  H  0 1 N N N N N N 32.688 17.809 14.319 5.380  -1.505 0.116  H2   A1L24 36 
A1L24 H3   H3  H  0 1 N N N N N N 35.685 18.173 16.423 6.018  0.319  -1.400 H3   A1L24 37 
A1L24 H4   H4  H  0 1 N N N N N N 35.881 16.590 15.596 4.442  1.085  -1.086 H4   A1L24 38 
A1L24 H6   H6  H  0 1 N N N N N N 30.819 19.112 18.605 1.230  0.381  0.269  H6   A1L24 39 
A1L24 H7   H7  H  0 1 N N N N N N 34.262 16.602 18.451 1.189  -3.759 -0.859 H7   A1L24 40 
A1L24 H8   H8  H  0 1 N N N N N N 35.187 17.865 13.437 5.014  1.274  1.320  H8   A1L24 41 
A1L24 H9   H9  H  0 1 N N N N N N 34.610 19.149 14.554 6.590  0.509  1.005  H9   A1L24 42 
A1L24 H10  H10 H  0 1 N N N N N N 32.109 16.623 25.083 -5.151 -0.940 -1.514 H10  A1L24 43 
A1L24 H11  H11 H  0 1 N N N N N N 32.879 16.488 22.877 -3.076 -1.964 -1.851 H11  A1L24 44 
A1L24 H12  H12 H  0 1 N N N N N N 33.131 19.191 27.831 -6.345 2.437  -2.747 H12  A1L24 45 
A1L24 H13  H13 H  0 1 N N N N N N 33.158 17.753 27.059 -5.401 1.047  -2.707 H13  A1L24 46 
A1L24 H14  H14 H  0 1 N N N N N N 33.959 16.402 16.631 3.010  0.126  0.617  H14  A1L24 47 
A1L24 H15  H15 H  0 1 N N N N N N 38.186 18.897 16.755 7.572  2.156  -2.353 H15  A1L24 48 
A1L24 H16  H16 H  0 1 N N N N N N 28.975 20.391 29.545 -8.234 4.137  1.142  H16  A1L24 49 
A1L24 H17  H17 H  0 1 N N N N N N 27.529 19.938 28.707 -7.992 3.383  2.624  H17  A1L24 50 
A1L24 H18  H18 H  0 1 N N N N N N 34.162 14.147 14.225 6.367  -1.828 3.633  H18  A1L24 51 
A1L24 H5   H5  H  0 1 N N N N N N 27.709 18.702 26.705 -6.692 1.438  2.761  H5   A1L24 52 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
A1L24 O25 C22  DOUB N N 1  
A1L24 N31 N30  SING Y N 2  
A1L24 N31 C27  DOUB Y N 3  
A1L24 N30 N29  DOUB Y N 4  
A1L24 C22 C21  SING N N 5  
A1L24 C22 O24  SING N N 6  
A1L24 C23 C21  SING N N 7  
A1L24 C23 C26  SING N N 8  
A1L24 C21 N20  SING N N 9  
A1L24 C27 C26  SING N N 10 
A1L24 C27 N28  SING Y N 11 
A1L24 N29 N28  SING Y N 12 
A1L24 N20 C18  SING N N 13 
A1L24 O19 C18  DOUB N N 14 
A1L24 C18 C15  SING N N 15 
A1L24 C15 C16  SING Y N 16 
A1L24 C15 C14  DOUB Y N 17 
A1L24 C16 C17  DOUB Y N 18 
A1L24 C14 C13  SING Y N 19 
A1L24 C17 C10  SING Y N 20 
A1L24 C17 CL32 SING N N 21 
A1L24 C13 C10  DOUB Y N 22 
A1L24 C10 N09  SING N N 23 
A1L24 N09 C08  SING N N 24 
A1L24 O12 C08  DOUB N N 25 
A1L24 C08 N07  SING N N 26 
A1L24 N07 C05  SING N N 27 
A1L24 O33 C06  DOUB N N 28 
A1L24 C06 C05  SING N N 29 
A1L24 C06 N01  SING N N 30 
A1L24 C05 C04  DOUB N N 31 
A1L24 N01 C02  SING N N 32 
A1L24 C04 N11  SING N N 33 
A1L24 C04 N03  SING N N 34 
A1L24 C02 N03  DOUB N N 35 
A1L24 C02 N34  SING N N 36 
A1L24 C13 H1   SING N N 37 
A1L24 C21 H2   SING N N 38 
A1L24 C26 H3   SING N N 39 
A1L24 C26 H4   SING N N 40 
A1L24 C14 H6   SING N N 41 
A1L24 C16 H7   SING N N 42 
A1L24 C23 H8   SING N N 43 
A1L24 C23 H9   SING N N 44 
A1L24 N07 H10  SING N N 45 
A1L24 N09 H11  SING N N 46 
A1L24 N11 H12  SING N N 47 
A1L24 N11 H13  SING N N 48 
A1L24 N20 H14  SING N N 49 
A1L24 N28 H15  SING N N 50 
A1L24 N34 H16  SING N N 51 
A1L24 N34 H17  SING N N 52 
A1L24 O24 H18  SING N N 53 
A1L24 N01 H5   SING N N 54 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
A1L24 InChI            InChI                1.06  "InChI=1S/C17H18ClN11O5/c18-7-5-6(13(30)21-9(15(32)33)3-4-10-26-28-29-27-10)1-2-8(7)22-17(34)23-11-12(19)24-16(20)25-14(11)31/h1-2,5,9H,3-4H2,(H,21,30)(H,32,33)(H2,22,23,34)(H,26,27,28,29)(H5,19,20,24,25,31)/t9-/m0/s1" 
A1L24 InChIKey         InChI                1.06  LOIWNLZLSHHXMZ-VIFPVBQESA-N                                                                                                                                                                                                
A1L24 SMILES_CANONICAL CACTVS               3.385 "NC1=NC(=C(NC(=O)Nc2ccc(cc2Cl)C(=O)N[C@@H](CCc3[nH]nnn3)C(O)=O)C(=O)N1)N"                                                                                                                                                  
A1L24 SMILES           CACTVS               3.385 "NC1=NC(=C(NC(=O)Nc2ccc(cc2Cl)C(=O)N[CH](CCc3[nH]nnn3)C(O)=O)C(=O)N1)N"                                                                                                                                                    
A1L24 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1C(=O)N[C@@H](CCc2[nH]nnn2)C(=O)O)Cl)NC(=O)NC3=C(N=C(NC3=O)N)N"                                                                                                                                                  
A1L24 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1C(=O)NC(CCc2[nH]nnn2)C(=O)O)Cl)NC(=O)NC3=C(N=C(NC3=O)N)N"                                                                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1L24 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(2~{S})-2-[[4-[[2,4-bis(azanyl)-6-oxidanylidene-1~{H}-pyrimidin-5-yl]carbamoylamino]-3-chloranyl-phenyl]carbonylamino]-4-(1~{H}-1,2,3,4-tetrazol-5-yl)butanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L24 "Create component" 2024-07-23 PDBJ 
A1L24 "Initial release"  2025-01-01 RCSB 
# 
